The calculation of ionisation potentials by perturbation theory coupled with configuration interaction

PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

1973 • 988 citations

A Note on the Quantum-Mechanical Perturbation Theory

1951 • 924 citations

Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like Ions

1965 • 699 citations

Studies in Perturbation Theory. IV. Solution of Eigenvalue Problem by Projection Operator Formalism

1962 • 621 citations

Direct calculation of ionization energies

1973 • 540 citations

A new method for large-scale Cl calculations

1972 • 507 citations

Theory of X-Ray Satellites

1967 • 464 citations

Studies in Perturbation Theory. X. Lower Bounds to Energy Eigenvalues in Perturbation-Theory Ground State

1965 • 432 citations

Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen

1971 • 356 citations

Direct calculation of ionization potentials of closed-shell atoms and molecules

1973 • 321 citations

The Method of Configuration Interaction

1977 • 319 citations

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states

1975 • 309 citations

Theory of electron affinities of small molecules

1973 • 285 citations

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH2, BH, BH3, CH4, CH−3, NH3 (planar and pyramidal), H2O, OH+3, HF and the Ne atom

1975 • 277 citations

An application of perturbation theory ideas in configuration interaction calculations

1968 • 256 citations

The observation of “forbidden” transitions in He II photoelectron spectra

1974 • 220 citations

Theory of core-level photoemission correlation state spectra

1976 • 206 citations

Atomic and molecular electronic spectra and properties from the electron propagator

1974 • 187 citations

Algorithm for Diagonalization of Large Matrices

1965 • 178 citations

Improved calculations of ionization potentials of closed-shell molecules

1973 • 177 citations

A b i n i t i o SCF and CI studies on the ground state of the water molecule. I. Comparison of CGTO and STO basis sets near the Hartree–Fock limit

1975 • 167 citations

The Use of Perturbation Methods for the Study of the Effects of Configuration Interaction

1967 • 164 citations

Perturbation corrections to Koopmans' theorem. I. Double-zeta Slater-type-orbital basis

1974 • 126 citations

The electronic structure of molecules by a many-body approach

1975 • 113 citations

Electron propagator calculations of the photoelectron spectrum for open shell molecules with applications to the oxygen molecule

1975 • 107 citations

The coupled-pair approximation in a basis of independent-pair natural orbitals

1976 • 103 citations

The electronic structure of molecules by a many-body approach III. Ionization potentials and one-electron properties of furan and thiophene

1976 • 94 citations

Convergence studies in configuration interaction calculations

1968 • 83 citations

A complete treatment of the electron propagator through third order

1975 • 80 citations

Higher-order decoupling of the electron propagator

1975 • 77 citations

Dispersion forces, second- and third-order energies

1968 • 57 citations

A comment on a theory of electron affinities

1975 • 52 citations

The transition state, the electron propagator, and the equation of of motion method

1976 • 49 citations

Configuration interaction calculations of the satellite peaks associated with C l s ionization of carbon monoxide

1977 • 47 citations

An efficient method for large scale configuration interaction calculations

1975 • 43 citations

Theoretical studies of atmospheric molecules: SCF and correlated potential surface results for the X 2B1 and ? 2B2 states of H2O+

1976 • 38 citations

Fluorine 1s correlation states in the photoionization of hydrogen fluoride: Experiment and theory

1976 • 34 citations

The theoretical description of ionic states observed by high energy photoelectron spectroscopy

1973 • 28 citations

Analysis of the equation-of-motion theory of electron affinities and ionization potentials

1976 • 28 citations

Calculation of the HeI photoelectron spectrum of CS including satellite lines

1976 • 27 citations

Configuration interaction calculations of the satellite peaks observed in the core and valence photoelectron spectra of N2

1976 • 20 citations

Solution of large configuration mixing matrices arising in partitioning technique and applications to the generalized eigenvalue problem

1975 • 18 citations

Direct analytical calculation of first-order density matrix elements through third order

1973 • 12 citations

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